#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/23/2002398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002398
_chemical_name_systematic          'Calcium beryllium diyttrium oxide'
_chemical_formula_structural       'Ca Be Y2 O5'
_chemical_formula_sum              'Be Ca O5 Y2'
_publ_section_title
;
Zur Kenntnis neuer Verbindungen des Typs M Be Ln2 O5: M=Ca; Ln=La, Y
;
loop_
_publ_author_name
  'Schroeder, F'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    137
_journal_year                      1988
_journal_page_first                211
_journal_page_last                 216
_cell_length_a                     9.214
_cell_length_b                     6.944
_cell_length_c                     6.326
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       404.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Y3+    3.000
  Ca2+   2.000
  Be2+   2.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Y1    Y3+    4 c 0.9773(2) 0.25 0.5966(3) 1.  0 d
  Y2    Y3+    8 d 0.8257(2) 0.0214(3) 0.0792(3) 0.5  0 d
  Ca1   Ca2+   8 d 0.8257(2) 0.0214(3) 0.0792(3) 0.5  0 d
  Be1   Be2+   4 c 0.104(3) 0.25 0.194(5) 1.  0 d
  O1    O2-    8 d 0.429(1) 0.945(2) 0.815(2) 1.  0 d
  O2    O2-    4 c 0.220(2) 0.25 0.664(3) 1.  0 d
  O3    O2-    4 c 0.280(2) 0.25 0.135(3) 1.  0 d
  O4    O2-    4 c 0.512(2) 0.25 0.524(3) 1.  0 d
_refine_ls_R_factor_all            0.077
_cod_database_code 2002398